Compound Detail
CHEMBL553863
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CC[C@@H](C)[C@H](NC(=O)[C@@H]1CCCCN1)C(=O)N[C@H](CC(=O)c1nc(C(=O)N[C@@H](Cc2ccccc2)C[C@H](C)C(=O)O)cs1)C(C)C.Cl
Basic Information
| ChEMBL ID | CHEMBL553863 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AZBSJRNOLJTCFM-ZAGCXZPDSA-N |
| Parent Compound | CHEMBL1195114 |
| Active Moiety | CHEMBL1195114 |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
655.9
MW (Da)
3.98
ALogP
8
HBA
5
HBD
166.6
PSA (Ų)
0.16
QED
1
Ro5 Violations
17
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 1A9 CHEMBL614075 | IC50 | 4.62 | 4.62 | 24000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 1A9 | IC50 | = | 24000.0 | nM | 4.62 | Cytotoxicity against human 1A9 cells | 18314944 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18314944 | 10.1021/jm701321p | 1A9 | 1 |
Data from ChEMBL 36 via Core Engine